GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430168 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H20N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C8 | 1.211171 |
| O2 | C21 | 1.427742 |
| O2 | C19 | 1.320602 |
| O3 | C19 | 1.207071 |
| N4 | C12 | 1.271088 |
| N4 | C6 | 1.459837 |
| N5 | C12 | 1.384414 |
| N5 | H32 | 1.011082 |
| N5 | C8 | 1.363925 |
| C6 | C8 | 1.527426 |
| C6 | C9 | 1.525711 |
| C6 | C7 | 1.550375 |
| C7 | C11 | 1.525726 |
| C7 | H22 | 1.095098 |
| C7 | C10 | 1.524530 |
| C9 | H24 | 1.089423 |
| C9 | H23 | 1.090845 |
| C9 | H25 | 1.090781 |
| C10 | H27 | 1.090557 |
| C10 | H28 | 1.090989 |
| C10 | H26 | 1.092233 |
| C11 | H30 | 1.090312 |
| C11 | H29 | 1.091062 |
| C11 | H31 | 1.092516 |
| C12 | C13 | 1.469789 |
| C13 | C15 | 1.391611 |
| C13 | C14 | 1.395436 |
| C14 | C19 | 1.488097 |
| C14 | C17 | 1.390616 |
| C15 | H33 | 1.083870 |
| C15 | C16 | 1.390146 |
| C16 | C18 | 1.392929 |
| C16 | C20 | 1.497071 |
| C17 | H34 | 1.082363 |
| C17 | C18 | 1.383469 |
| C18 | H35 | 1.083278 |
| C20 | H36 | 1.090618 |
| C20 | H38 | 1.089117 |
| C20 | H37 | 1.091686 |
| C21 | H40 | 1.086583 |
| C21 | H41 | 1.090538 |
| C21 | H39 | 1.090235 |
Solvation input
| CPCM Dielectric | -0.03597567Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.08203852 | Eh |
| Nuclear Repulsion | 1745.49927394 | Eh |
| Electronic Energy | -2702.58131245 | Eh |
| One Electron Energy | -4769.25249788 | Eh |
| Two Electron Energy | 2066.67118543 | Eh |
| Potential Energy | -1909.96929490 | Eh |
| Kinetic Energy | 952.88725639 | Eh |
| Virial Ratio | 2.00440218 | |
| Dispersion correction | -0.021243036 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.54155 | 13.83445 | 1.29290 |
| y | 4.18608 | -3.14690 | 1.03918 |
| z | -2.58949 | 3.56863 | 0.97913 |
| μ [Debye] | 4.89597 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08203852 | Eh |
| Final Single Point Energy | -957.10328155 | |
| CPCM Dielectric | -0.03597567 | Eh |
| Nuclear Repulsion | 1745.49927394 | Eh |
| Dispersion correction | -0.021243036 | Eh |
Report data
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